N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine

C22H27ClN6 — CID 118425456

IUPACN-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESC=C(C(C)CCN)N1CC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C22H27ClN6/c1-14(7-9-24)15(2)29-10-8-16(13-29)27-22-26-12-19(23)21(28-22)18-11-25-20-6-4-3-5-17(18)20/h3-6,11-12,14,16,25H,2,7-10,13,24H2,1H3,(H,26,27,28)/t14?,16-/m1/s1
InChIKeyBOQVIKMNHULCCQ-BZSJEYESSA-N
MW410.95 g/mol
LogP4.26
Rot. Bonds7

About N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine

N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 118425456) has the molecular formula C22H27ClN6 and a molecular weight of 410.95 g/mol. Its IUPAC name is N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
PubChem CID118425456
Molecular FormulaC22H27ClN6
Molecular Weight410.95 g/mol
Exact Mass410.20
IUPAC NameN-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESC=C(C(C)CCN)N1CC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C22H27ClN6/c1-14(7-9-24)15(2)29-10-8-16(13-29)27-22-26-12-19(23)21(28-22)18-11-25-20-6-4-3-5-17(18)20/h3-6,11-12,14,16,25H,2,7-10,13,24H2,1H3,(H,26,27,28)/t14?,16-/m1/s1
InChIKeyBOQVIKMNHULCCQ-BZSJEYESSA-N
XLogP4.26
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 118417746
1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid
CID 161183522
(E)-1-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118417946
(5-amino-2-pyridinyl)-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 134543406
N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 169103488
N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118025385
(E)-N-[5-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]hex-5-enyl]-4-(dimethylamino)but-2-enamide
CID 138658285
1-[3-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]methyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 129306581
1-[4-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]piperidin-1-yl]prop-2-en-1-one
CID 129279037
1-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 158181620
[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 139379861
N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)butanamide
CID 121486733

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (CID 118425456) is N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is C=C(C(C)CCN)N1CC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is BOQVIKMNHULCCQ-BZSJEYESSA-N. The full InChI is InChI=1S/C22H27ClN6/c1-14(7-9-24)15(2)29-10-8-16(13-29)27-22-26-12-19(23)21(28-22)18-11-25-20-6-4-3-5-17(18)20/h3-6,11-12,14,16,25H,2,7-10,13,24H2,1H3,(H,26,27,28)/t14?,16-/m1/s1.
What are the key properties of N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 410.95 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(5-amino-3-methylpent-1-en-2-yl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118425456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).