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

C19H21BrClN5 — CID 169103488

IUPACN-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESClc1cnc(N[C@@H]2CCN(CCCBr)C2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C19H21BrClN5/c20-7-3-8-26-9-6-13(12-26)24-19-23-11-16(21)18(25-19)15-10-22-17-5-2-1-4-14(15)17/h1-2,4-5,10-11,13,22H,3,6-9,12H2,(H,23,24,25)/t13-/m1/s1
InChIKeyOBTJSJKTEMNRHZ-CYBMUJFWSA-N
MW434.77 g/mol
LogP4.55
Rot. Bonds6

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

N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 169103488) has the molecular formula C19H21BrClN5 and a molecular weight of 434.77 g/mol. Its IUPAC name is N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
PubChem CID169103488
Molecular FormulaC19H21BrClN5
Molecular Weight434.77 g/mol
Exact Mass433.07
IUPAC NameN-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESClc1cnc(N[C@@H]2CCN(CCCBr)C2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C19H21BrClN5/c20-7-3-8-26-9-6-13(12-26)24-19-23-11-16(21)18(25-19)15-10-22-17-5-2-1-4-14(15)17/h1-2,4-5,10-11,13,22H,3,6-9,12H2,(H,23,24,25)/t13-/m1/s1
InChIKeyOBTJSJKTEMNRHZ-CYBMUJFWSA-N
XLogP4.55
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.77
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(4-aminophenyl)methyl]piperidin-4-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118025385
tert-butyl 4-[[4-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]propyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 169103367
5-chloro-4-(1H-indol-3-yl)-N-[(3R)-1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 169103462
4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidine-1-carbonyl]piperidine-1-carboxylic acid
CID 118417746
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
N-[(3S,5S)-1-benzyl-5-methylpiperidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 175901767
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118426018
(5-amino-2-pyridinyl)-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 134543406
(E)-N-[4-[[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 118025398
1-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-(methylamino)ethanone;formic acid
CID 161183522
N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]-4-(dimethylamino)butanamide
CID 122542070
N-[(1R,3S)-3-(3-aminopyrrolidin-1-yl)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 135255427

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (CID 169103488) is N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is Clc1cnc(N[C@@H]2CCN(CCCBr)C2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is OBTJSJKTEMNRHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21BrClN5/c20-7-3-8-26-9-6-13(12-26)24-19-23-11-16(21)18(25-19)15-10-22-17-5-2-1-4-14(15)17/h1-2,4-5,10-11,13,22H,3,6-9,12H2,(H,23,24,25)/t13-/m1/s1.
What are the key properties of N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 434.77 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3-bromopropyl)pyrrolidin-3-yl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 169103488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).