(3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine

C27H33N7 — CID 131996423

IUPAC(3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine
SMILESC=C(c1ccc2c(c1)=CCCN=2)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1
InChIInChI=1S/C27H33N7/c1-18-16-34-26(30-27(18)32-13-10-22(28)17-32)15-24(31-34)25-7-3-4-12-33(25)19(2)20-8-9-23-21(14-20)6-5-11-29-23/h6,8-9,14-16,22,25H,2-5,7,10-13,17,28H2,1H3/t22-,25-/m0/s1
InChIKeyXXXIWQZSBIQKAX-DHLKQENFSA-N
MW455.61 g/mol
LogP2.58
Rot. Bonds4

About (3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine

(3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine (PubChem CID 131996423) has the molecular formula C27H33N7 and a molecular weight of 455.61 g/mol. Its IUPAC name is (3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine
PubChem CID131996423
Molecular FormulaC27H33N7
Molecular Weight455.61 g/mol
Exact Mass455.28
IUPAC Name(3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine
SMILESC=C(c1ccc2c(c1)=CCCN=2)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1
InChIInChI=1S/C27H33N7/c1-18-16-34-26(30-27(18)32-13-10-22(28)17-32)15-24(31-34)25-7-3-4-12-33(25)19(2)20-8-9-23-21(14-20)6-5-11-29-23/h6,8-9,14-16,22,25H,2-5,7,10-13,17,28H2,1H3/t22-,25-/m0/s1
InChIKeyXXXIWQZSBIQKAX-DHLKQENFSA-N
XLogP2.58
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine (CID 131996423) is (3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine is C=C(c1ccc2c(c1)=CCCN=2)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1.
What is the InChIKey of (3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine?
The InChIKey is XXXIWQZSBIQKAX-DHLKQENFSA-N. The full InChI is InChI=1S/C27H33N7/c1-18-16-34-26(30-27(18)32-13-10-22(28)17-32)15-24(31-34)25-7-3-4-12-33(25)19(2)20-8-9-23-21(14-20)6-5-11-29-23/h6,8-9,14-16,22,25H,2-5,7,10-13,17,28H2,1H3/t22-,25-/m0/s1.
What are the key properties of (3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine?
(3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine has a molecular weight of 455.61 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(2S)-1-[1-(2,3-dihydroquinolin-6-yl)ethenyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-amine is sourced from PubChem (CID 131996423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).