N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide

C21H28N7O+ — CID 123437586

IUPACN-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(Nc2nc3[nH]ccc3c(NC3CCCCC3N)[nH+]2)cc1
InChIInChI=1S/C21H27N7O/c1-13(29)28(2)15-9-7-14(8-10-15)24-21-26-19-16(11-12-23-19)20(27-21)25-18-6-4-3-5-17(18)22/h7-12,17-18H,3-6,22H2,1-2H3,(H3,23,24,25,26,27)/p+1
InChIKeyMRWSDBSJWQCJDN-UHFFFAOYSA-O
MW394.50 g/mol
LogP2.79
Rot. Bonds5

About N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide

N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide (PubChem CID 123437586) has the molecular formula C21H28N7O+ and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide
PubChem CID123437586
Molecular FormulaC21H28N7O+
Molecular Weight394.50 g/mol
Exact Mass394.23
IUPAC NameN-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(Nc2nc3[nH]ccc3c(NC3CCCCC3N)[nH+]2)cc1
InChIInChI=1S/C21H27N7O/c1-13(29)28(2)15-9-7-14(8-10-15)24-21-26-19-16(11-12-23-19)20(27-21)25-18-6-4-3-5-17(18)22/h7-12,17-18H,3-6,22H2,1-2H3,(H3,23,24,25,26,27)/p+1
InChIKeyMRWSDBSJWQCJDN-UHFFFAOYSA-O
XLogP2.79
TPSA113.21 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide (CID 123437586) is N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(Nc2nc3[nH]ccc3c(NC3CCCCC3N)[nH+]2)cc1.
What is the InChIKey of N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide?
The InChIKey is MRWSDBSJWQCJDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N7O/c1-13(29)28(2)15-9-7-14(8-10-15)24-21-26-19-16(11-12-23-19)20(27-21)25-18-6-4-3-5-17(18)22/h7-12,17-18H,3-6,22H2,1-2H3,(H3,23,24,25,26,27)/p+1.
What are the key properties of N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide?
N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide has a molecular weight of 394.50 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(2-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-3-ium-2-yl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 123437586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).