N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine

C30H39N5O — CID 138686576

IUPACN-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
SMILESCCn1cc(-c2[nH]c3ccc(C4CCC(NC5CCOCC5)CC4)nc3c2C(C)C)c2cccnc21
InChIInChI=1S/C30H39N5O/c1-4-35-18-24(23-6-5-15-31-30(23)35)28-27(19(2)3)29-26(34-28)12-11-25(33-29)20-7-9-21(10-8-20)32-22-13-16-36-17-14-22/h5-6,11-12,15,18-22,32,34H,4,7-10,13-14,16-17H2,1-3H3
InChIKeyXKYRZYODHIYCGT-UHFFFAOYSA-N
MW485.68 g/mol
LogP6.52
Rot. Bonds6

About N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine

N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine (PubChem CID 138686576) has the molecular formula C30H39N5O and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine.

Molecular Properties

Compound NameN-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
PubChem CID138686576
Molecular FormulaC30H39N5O
Molecular Weight485.68 g/mol
Exact Mass485.32
IUPAC NameN-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine
SMILESCCn1cc(-c2[nH]c3ccc(C4CCC(NC5CCOCC5)CC4)nc3c2C(C)C)c2cccnc21
InChIInChI=1S/C30H39N5O/c1-4-35-18-24(23-6-5-15-31-30(23)35)28-27(19(2)3)29-26(34-28)12-11-25(33-29)20-7-9-21(10-8-20)32-22-13-16-36-17-14-22/h5-6,11-12,15,18-22,32,34H,4,7-10,13-14,16-17H2,1-3H3
InChIKeyXKYRZYODHIYCGT-UHFFFAOYSA-N
XLogP6.52
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.68
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
The IUPAC name of N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine (CID 138686576) is N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine.
What is the SMILES notation for N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
The canonical SMILES for N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine is CCn1cc(-c2[nH]c3ccc(C4CCC(NC5CCOCC5)CC4)nc3c2C(C)C)c2cccnc21.
What is the InChIKey of N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
The InChIKey is XKYRZYODHIYCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O/c1-4-35-18-24(23-6-5-15-31-30(23)35)28-27(19(2)3)29-26(34-28)12-11-25(33-29)20-7-9-21(10-8-20)32-22-13-16-36-17-14-22/h5-6,11-12,15,18-22,32,34H,4,7-10,13-14,16-17H2,1-3H3.
What are the key properties of N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine?
N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine has a molecular weight of 485.68 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]cyclohexyl]oxan-4-amine is sourced from PubChem (CID 138686576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).