acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine

C36H47ClN10O2 — CID 158544456

IUPACacetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine
SMILESCC(=O)O.Cc1cnc(Cl)nc1NC1CC1.Cc1cnc(N2CCCC2c2cccnc2)nc1NC1CC1.c1cncc(C2CCCN2)c1
InChIInChI=1S/C17H21N5.C9H12N2.C8H10ClN3.C2H4O2/c1-12-10-19-17(21-16(12)20-14-6-7-14)22-9-3-5-15(22)13-4-2-8-18-11-13;1-3-8(7-10-5-1)9-4-2-6-11-9;1-5-4-10-8(9)12-7(5)11-6-2-3-6;1-2(3)4/h2,4,8,10-11,14-15H,3,5-7,9H2,1H3,(H,19,20,21);1,3,5,7,9,11H,2,4,6H2;4,6H,2-3H2,1H3,(H,10,11,12);1H3,(H,3,4)
InChIKeyJZWNVYROBRKYLF-UHFFFAOYSA-N
MW687.29 g/mol
LogP6.71
Rot. Bonds7

About acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine

acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine (PubChem CID 158544456) has the molecular formula C36H47ClN10O2 and a molecular weight of 687.29 g/mol. Its IUPAC name is acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine.

Molecular Properties

Compound Nameacetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine
PubChem CID158544456
Molecular FormulaC36H47ClN10O2
Molecular Weight687.29 g/mol
Exact Mass686.36
IUPAC Nameacetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine
SMILESCC(=O)O.Cc1cnc(Cl)nc1NC1CC1.Cc1cnc(N2CCCC2c2cccnc2)nc1NC1CC1.c1cncc(C2CCCN2)c1
InChIInChI=1S/C17H21N5.C9H12N2.C8H10ClN3.C2H4O2/c1-12-10-19-17(21-16(12)20-14-6-7-14)22-9-3-5-15(22)13-4-2-8-18-11-13;1-3-8(7-10-5-1)9-4-2-6-11-9;1-5-4-10-8(9)12-7(5)11-6-2-3-6;1-2(3)4/h2,4,8,10-11,14-15H,3,5-7,9H2,1H3,(H,19,20,21);1,3,5,7,9,11H,2,4,6H2;4,6H,2-3H2,1H3,(H,10,11,12);1H3,(H,3,4)
InChIKeyJZWNVYROBRKYLF-UHFFFAOYSA-N
XLogP6.71
TPSA153.97 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.29
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine with MolForge

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Related Compounds

acetic acid;2,4-dichloro-5-methylpyrimidine;2,2-difluorocyclopropan-1-amine;N-ethyl-N-propan-2-ylpropan-2-amine;5-methyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine
CID 160502274
(1S,4S)-5-[4-[4-amino-6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66836508
2-[4-[[4-[[4-[6-[Methyl-[3-(methylamino)propyl]amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid
CID 118428065
2-[4-[[3-[[4-[2-[2-(2-Aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]-3-methylpiperazin-1-yl]acetic acid
CID 118429326
2-[4-[[3-[[4-[2-[2-(2-Aminoethyl)-3-butan-2-ylpyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid
CID 123939272
2-[4-[[3-[[4-[2-[2-(2-Aminoethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-2-pyridinyl]amino]phenyl]methyl]piperazin-1-yl]acetic acid;ethane
CID 144936865
2-[4-[[4-[[4-[6-[Methyl(pentyl)amino]-3-pyridinyl]pyrimidin-2-yl]amino]-2-pyridinyl]methyl]piperazin-1-yl]acetic acid
CID 153160271
acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-quinolin-5-ylpyrimidine-2,4-diamine;quinolin-5-amine
CID 158547236
acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-5-methyl-2-N-pyridin-3-ylpyrimidine-2,4-diamine;pyridin-3-amine
CID 159014032
acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-indol-5-yl)-5-methylpyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine
CID 159204993
acetic acid;2-chloro-N-cyclopropylpyrimidin-4-amine;4-N-cyclopropyl-2-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidine-2,4-diamine;1H-pyrrolo[2,3-b]pyridin-5-amine
CID 159358101
acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;copper;4-N-cyclopropyl-5-methyl-2-N-quinolin-6-ylpyrimidine-2,4-diamine;quinolin-6-amine
CID 159483817

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine?
The IUPAC name of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine (CID 158544456) is acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine.
What is the SMILES notation for acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine?
The canonical SMILES for acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine is CC(=O)O.Cc1cnc(Cl)nc1NC1CC1.Cc1cnc(N2CCCC2c2cccnc2)nc1NC1CC1.c1cncc(C2CCCN2)c1.
What is the InChIKey of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine?
The InChIKey is JZWNVYROBRKYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5.C9H12N2.C8H10ClN3.C2H4O2/c1-12-10-19-17(21-16(12)20-14-6-7-14)22-9-3-5-15(22)13-4-2-8-18-11-13;1-3-8(7-10-5-1)9-4-2-6-11-9;1-5-4-10-8(9)12-7(5)11-6-2-3-6;1-2(3)4/h2,4,8,10-11,14-15H,3,5-7,9H2,1H3,(H,19,20,21);1,3,5,7,9,11H,2,4,6H2;4,6H,2-3H2,1H3,(H,10,11,12);1H3,(H,3,4).
What are the key properties of acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine?
acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine has a molecular weight of 687.29 g/mol, XLogP of 6.71, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-chloro-N-cyclopropyl-5-methylpyrimidin-4-amine;N-cyclopropyl-5-methyl-2-(2-pyridin-3-ylpyrrolidin-1-yl)pyrimidin-4-amine;3-pyrrolidin-2-ylpyridine is sourced from PubChem (CID 158544456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).