(3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol

C27H38N6O2 — CID 175881591

IUPAC(3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
SMILESCc1cc2cnc(Nc3cc(C(C)(C)C)nn3C)nc2cc1C1CCN([C@@]2(C)COC[C@H]2O)CC1
InChIInChI=1S/C27H38N6O2/c1-17-11-19-14-28-25(30-24-13-22(26(2,3)4)31-32(24)6)29-21(19)12-20(17)18-7-9-33(10-8-18)27(5)16-35-15-23(27)34/h11-14,18,23,34H,7-10,15-16H2,1-6H3,(H,28,29,30)/t23-,27+/m1/s1
InChIKeyTYPWMXKWKXHWJH-KCWPFWIISA-N
MW478.64 g/mol
LogP4.04
Rot. Bonds4

About (3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol

(3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol (PubChem CID 175881591) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
PubChem CID175881591
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name(3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
SMILESCc1cc2cnc(Nc3cc(C(C)(C)C)nn3C)nc2cc1C1CCN([C@@]2(C)COC[C@H]2O)CC1
InChIInChI=1S/C27H38N6O2/c1-17-11-19-14-28-25(30-24-13-22(26(2,3)4)31-32(24)6)29-21(19)12-20(17)18-7-9-33(10-8-18)27(5)16-35-15-23(27)34/h11-14,18,23,34H,7-10,15-16H2,1-6H3,(H,28,29,30)/t23-,27+/m1/s1
InChIKeyTYPWMXKWKXHWJH-KCWPFWIISA-N
XLogP4.04
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?
The IUPAC name of (3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol (CID 175881591) is (3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?
The canonical SMILES for (3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol is Cc1cc2cnc(Nc3cc(C(C)(C)C)nn3C)nc2cc1C1CCN([C@@]2(C)COC[C@H]2O)CC1.
What is the InChIKey of (3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?
The InChIKey is TYPWMXKWKXHWJH-KCWPFWIISA-N. The full InChI is InChI=1S/C27H38N6O2/c1-17-11-19-14-28-25(30-24-13-22(26(2,3)4)31-32(24)6)29-21(19)12-20(17)18-7-9-33(10-8-18)27(5)16-35-15-23(27)34/h11-14,18,23,34H,7-10,15-16H2,1-6H3,(H,28,29,30)/t23-,27+/m1/s1.
What are the key properties of (3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?
(3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 478.64 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-6-methylquinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 175881591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).