(3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol

C20H30N6O2 — CID 165053558

IUPAC(3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol
SMILESCOC1CCC(Nc2ncc3c(N)ncc(N4CC[C@@H](C)[C@H](O)C4)c3n2)CC1
InChIInChI=1S/C20H30N6O2/c1-12-7-8-26(11-17(12)27)16-10-22-19(21)15-9-23-20(25-18(15)16)24-13-3-5-14(28-2)6-4-13/h9-10,12-14,17,27H,3-8,11H2,1-2H3,(H2,21,22)(H,23,24,25)/t12-,13?,14?,17-/m1/s1
InChIKeyQAUCWPIATIATJF-QROZZAMVSA-N
MW386.50 g/mol
LogP2.18
Rot. Bonds4

About (3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol

(3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol (PubChem CID 165053558) has the molecular formula C20H30N6O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol
PubChem CID165053558
Molecular FormulaC20H30N6O2
Molecular Weight386.50 g/mol
Exact Mass386.24
IUPAC Name(3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol
SMILESCOC1CCC(Nc2ncc3c(N)ncc(N4CC[C@@H](C)[C@H](O)C4)c3n2)CC1
InChIInChI=1S/C20H30N6O2/c1-12-7-8-26(11-17(12)27)16-10-22-19(21)15-9-23-20(25-18(15)16)24-13-3-5-14(28-2)6-4-13/h9-10,12-14,17,27H,3-8,11H2,1-2H3,(H2,21,22)(H,23,24,25)/t12-,13?,14?,17-/m1/s1
InChIKeyQAUCWPIATIATJF-QROZZAMVSA-N
XLogP2.18
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol?
The IUPAC name of (3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol (CID 165053558) is (3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol?
The canonical SMILES for (3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol is COC1CCC(Nc2ncc3c(N)ncc(N4CC[C@@H](C)[C@H](O)C4)c3n2)CC1.
What is the InChIKey of (3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol?
The InChIKey is QAUCWPIATIATJF-QROZZAMVSA-N. The full InChI is InChI=1S/C20H30N6O2/c1-12-7-8-26(11-17(12)27)16-10-22-19(21)15-9-23-20(25-18(15)16)24-13-3-5-14(28-2)6-4-13/h9-10,12-14,17,27H,3-8,11H2,1-2H3,(H2,21,22)(H,23,24,25)/t12-,13?,14?,17-/m1/s1.
What are the key properties of (3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol?
(3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol has a molecular weight of 386.50 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[5-amino-2-[(4-methoxycyclohexyl)amino]pyrido[4,3-d]pyrimidin-8-yl]-4-methylpiperidin-3-ol is sourced from PubChem (CID 165053558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).