(3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol

C24H26N6O — CID 58299612

IUPAC(3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2ccc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)nc2)C1
InChIInChI=1S/C24H26N6O/c31-18-11-12-29(15-18)17-9-10-22(25-13-17)27-24-26-14-20-19-7-3-4-8-21(19)30(23(20)28-24)16-5-1-2-6-16/h3-4,7-10,13-14,16,18,31H,1-2,5-6,11-12,15H2,(H,25,26,27,28)/t18-/m1/s1
InChIKeyCUOAKASSZZNNNL-GOSISDBHSA-N
MW414.51 g/mol
LogP4.41
Rot. Bonds4

About (3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol

(3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol (PubChem CID 58299612) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is (3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol
PubChem CID58299612
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name(3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(c2ccc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)nc2)C1
InChIInChI=1S/C24H26N6O/c31-18-11-12-29(15-18)17-9-10-22(25-13-17)27-24-26-14-20-19-7-3-4-8-21(19)30(23(20)28-24)16-5-1-2-6-16/h3-4,7-10,13-14,16,18,31H,1-2,5-6,11-12,15H2,(H,25,26,27,28)/t18-/m1/s1
InChIKeyCUOAKASSZZNNNL-GOSISDBHSA-N
XLogP4.41
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol (CID 58299612) is (3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol is O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccccc5n(C5CCCC5)c4n3)nc2)C1.
What is the InChIKey of (3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol?
The InChIKey is CUOAKASSZZNNNL-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26N6O/c31-18-11-12-29(15-18)17-9-10-22(25-13-17)27-24-26-14-20-19-7-3-4-8-21(19)30(23(20)28-24)16-5-1-2-6-16/h3-4,7-10,13-14,16,18,31H,1-2,5-6,11-12,15H2,(H,25,26,27,28)/t18-/m1/s1.
What are the key properties of (3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol?
(3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol has a molecular weight of 414.51 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[(9-cyclopentylpyrimido[4,5-b]indol-2-yl)amino]-3-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 58299612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).