12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide

C39H52N10O3 — CID 170636877

IUPAC12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)CNC(=O)CCCCCCCCCCCN
InChIInChI=1S/C39H52N10O3/c1-28-26-47(20-21-48(28)35(51)25-43-34(50)15-11-9-7-5-4-6-8-10-12-18-40)38-44-23-30(24-45-38)32-17-16-31-36(52)39(2,3)49(37(31)46-32)27-29-14-13-19-42-33(29)22-41/h13-14,16-17,19,23-24,28H,4-12,15,18,20-21,25-27,40H2,1-3H3,(H,43,50)/t28-/m1/s1
InChIKeyBMIJHHKRARYBNZ-MUUNZHRXSA-N
MW708.91 g/mol
LogP4.80
Rot. Bonds17

About 12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide

12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide (PubChem CID 170636877) has the molecular formula C39H52N10O3 and a molecular weight of 708.91 g/mol. Its IUPAC name is 12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide.

Molecular Properties

Compound Name12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide
PubChem CID170636877
Molecular FormulaC39H52N10O3
Molecular Weight708.91 g/mol
Exact Mass708.42
IUPAC Name12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide
SMILESC[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)CNC(=O)CCCCCCCCCCCN
InChIInChI=1S/C39H52N10O3/c1-28-26-47(20-21-48(28)35(51)25-43-34(50)15-11-9-7-5-4-6-8-10-12-18-40)38-44-23-30(24-45-38)32-17-16-31-36(52)39(2,3)49(37(31)46-32)27-29-14-13-19-42-33(29)22-41/h13-14,16-17,19,23-24,28H,4-12,15,18,20-21,25-27,40H2,1-3H3,(H,43,50)/t28-/m1/s1
InChIKeyBMIJHHKRARYBNZ-MUUNZHRXSA-N
XLogP4.80
TPSA174.33 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.91
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide?
The IUPAC name of 12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide (CID 170636877) is 12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide.
What is the SMILES notation for 12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide?
The canonical SMILES for 12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide is C[C@@H]1CN(c2ncc(-c3ccc4c(n3)N(Cc3cccnc3C#N)C(C)(C)C4=O)cn2)CCN1C(=O)CNC(=O)CCCCCCCCCCCN.
What is the InChIKey of 12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide?
The InChIKey is BMIJHHKRARYBNZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H52N10O3/c1-28-26-47(20-21-48(28)35(51)25-43-34(50)15-11-9-7-5-4-6-8-10-12-18-40)38-44-23-30(24-45-38)32-17-16-31-36(52)39(2,3)49(37(31)46-32)27-29-14-13-19-42-33(29)22-41/h13-14,16-17,19,23-24,28H,4-12,15,18,20-21,25-27,40H2,1-3H3,(H,43,50)/t28-/m1/s1.
What are the key properties of 12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide?
12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide has a molecular weight of 708.91 g/mol, XLogP of 4.80, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-N-[2-[(2R)-4-[5-[1-[(2-cyano-3-pyridinyl)methyl]-2,2-dimethyl-3-oxopyrrolo[2,3-b]pyridin-6-yl]pyrimidin-2-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]dodecanamide is sourced from PubChem (CID 170636877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).