2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione

C38H52N12O2 — CID 154968916

IUPAC2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione
SMILESCC(CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CC(=O)N(C)C3=O)C4)nc2)CC1)N1CCN(c2ccc(N)nc2)CC1
InChIInChI=1S/C38H52N12O2/c1-26(46-12-16-48(17-13-46)30-8-10-32(39)40-24-30)20-27(2)47-14-18-49(19-15-47)31-9-11-33(41-25-31)43-37-42-23-28-21-38(22-34(51)45(3)36(38)52)50(35(28)44-37)29-6-4-5-7-29/h8-11,23-27,29H,4-7,12-22H2,1-3H3,(H2,39,40)(H,41,42,43,44)
InChIKeySCQKVHRBFAMUIO-UHFFFAOYSA-N
MW708.92 g/mol
LogP3.14
Rot. Bonds9

About 2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione

2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione (PubChem CID 154968916) has the molecular formula C38H52N12O2 and a molecular weight of 708.92 g/mol. Its IUPAC name is 2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione.

Molecular Properties

Compound Name2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione
PubChem CID154968916
Molecular FormulaC38H52N12O2
Molecular Weight708.92 g/mol
Exact Mass708.43
IUPAC Name2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione
SMILESCC(CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CC(=O)N(C)C3=O)C4)nc2)CC1)N1CCN(c2ccc(N)nc2)CC1
InChIInChI=1S/C38H52N12O2/c1-26(46-12-16-48(17-13-46)30-8-10-32(39)40-24-30)20-27(2)47-14-18-49(19-15-47)31-9-11-33(41-25-31)43-37-42-23-28-21-38(22-34(51)45(3)36(38)52)50(35(28)44-37)29-6-4-5-7-29/h8-11,23-27,29H,4-7,12-22H2,1-3H3,(H2,39,40)(H,41,42,43,44)
InChIKeySCQKVHRBFAMUIO-UHFFFAOYSA-N
XLogP3.14
TPSA143.19 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.92
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione with MolForge

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Launch Full Analysis

Related Compounds

4-(2-ethylpiperidin-1-yl)-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbaldehyde
CID 166686063
8-cyclopentyl-5-ethyl-2-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]amino]-7H-pteridin-6-one
CID 162655779
8'-cyclopentyl-2'-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]spiro[cyclopropane-1,6'-pyrimido[5,4-b][1,4]oxazine]-7'-one
CID 137497314
2-[[5-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-N,N-dimethyl-5,6-dihydropyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 70900609
2-[[5-(azetidin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-6-ethylpyrido[2,3-d]pyrimidin-7-one
CID 22329937
4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one
CID 139529520
7-cyclopentyl-2-[4-(pyrrolidine-1-carbonyl)anilino]spiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2'-one
CID 154968835
N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-4-methyl-3-propan-2-yl-5,10,12-triaza-3-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,5,8,10-pentaen-11-amine
CID 153319039
8-cyclopentyl-6-(hydroxymethyl)-2-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 22329821
7-pentan-3-yl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58015776
4-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-1,3,5,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-11-one
CID 118462048
7-cyclopentyl-2-[[5-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764109

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione?
The IUPAC name of 2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione (CID 154968916) is 2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione.
What is the SMILES notation for 2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione?
The canonical SMILES for 2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione is CC(CC(C)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C3(CC(=O)N(C)C3=O)C4)nc2)CC1)N1CCN(c2ccc(N)nc2)CC1.
What is the InChIKey of 2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione?
The InChIKey is SCQKVHRBFAMUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N12O2/c1-26(46-12-16-48(17-13-46)30-8-10-32(39)40-24-30)20-27(2)47-14-18-49(19-15-47)31-9-11-33(41-25-31)43-37-42-23-28-21-38(22-34(51)45(3)36(38)52)50(35(28)44-37)29-6-4-5-7-29/h8-11,23-27,29H,4-7,12-22H2,1-3H3,(H2,39,40)(H,41,42,43,44).
What are the key properties of 2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione?
2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione has a molecular weight of 708.92 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[4-[4-(6-amino-3-pyridinyl)piperazin-1-yl]pentan-2-yl]piperazin-1-yl]-2-pyridinyl]amino]-7-cyclopentyl-1'-methylspiro[5H-pyrrolo[2,3-d]pyrimidine-6,3'-pyrrolidine]-2',5'-dione is sourced from PubChem (CID 154968916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).