2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine

C34H43Cl3N12 — CID 165009077

IUPAC2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine
SMILESC.CC(C)N.CC(C)Nc1nc(-c2ccccc2)nc2[nH]ccc12.CC(C)Nc1nc(Cl)nc2[nH]ccc12.Clc1nc(Cl)c2cc[nH]c2n1
InChIInChI=1S/C15H16N4.C9H11ClN4.C6H3Cl2N3.C3H9N.CH4/c1-10(2)17-15-12-8-9-16-14(12)18-13(19-15)11-6-4-3-5-7-11;1-5(2)12-8-6-3-4-11-7(6)13-9(10)14-8;7-4-3-1-2-9-5(3)11-6(8)10-4;1-3(2)4;/h3-10H,1-2H3,(H2,16,17,18,19);3-5H,1-2H3,(H2,11,12,13,14);1-2H,(H,9,10,11);3H,4H2,1-2H3;1H4
InChIKeyJKMRTLQRLUSNRW-UHFFFAOYSA-N
MW726.16 g/mol
LogP9.13
Rot. Bonds5

About 2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine

2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine (PubChem CID 165009077) has the molecular formula C34H43Cl3N12 and a molecular weight of 726.16 g/mol. Its IUPAC name is 2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine.

Molecular Properties

Compound Name2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine
PubChem CID165009077
Molecular FormulaC34H43Cl3N12
Molecular Weight726.16 g/mol
Exact Mass724.28
IUPAC Name2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine
SMILESC.CC(C)N.CC(C)Nc1nc(-c2ccccc2)nc2[nH]ccc12.CC(C)Nc1nc(Cl)nc2[nH]ccc12.Clc1nc(Cl)c2cc[nH]c2n1
InChIInChI=1S/C15H16N4.C9H11ClN4.C6H3Cl2N3.C3H9N.CH4/c1-10(2)17-15-12-8-9-16-14(12)18-13(19-15)11-6-4-3-5-7-11;1-5(2)12-8-6-3-4-11-7(6)13-9(10)14-8;7-4-3-1-2-9-5(3)11-6(8)10-4;1-3(2)4;/h3-10H,1-2H3,(H2,16,17,18,19);3-5H,1-2H3,(H2,11,12,13,14);1-2H,(H,9,10,11);3H,4H2,1-2H3;1H4
InChIKeyJKMRTLQRLUSNRW-UHFFFAOYSA-N
XLogP9.13
TPSA174.79 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.16
LogP ≤ 59.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine?
The IUPAC name of 2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine (CID 165009077) is 2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine.
What is the SMILES notation for 2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine?
The canonical SMILES for 2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine is C.CC(C)N.CC(C)Nc1nc(-c2ccccc2)nc2[nH]ccc12.CC(C)Nc1nc(Cl)nc2[nH]ccc12.Clc1nc(Cl)c2cc[nH]c2n1.
What is the InChIKey of 2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine?
The InChIKey is JKMRTLQRLUSNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4.C9H11ClN4.C6H3Cl2N3.C3H9N.CH4/c1-10(2)17-15-12-8-9-16-14(12)18-13(19-15)11-6-4-3-5-7-11;1-5(2)12-8-6-3-4-11-7(6)13-9(10)14-8;7-4-3-1-2-9-5(3)11-6(8)10-4;1-3(2)4;/h3-10H,1-2H3,(H2,16,17,18,19);3-5H,1-2H3,(H2,11,12,13,14);1-2H,(H,9,10,11);3H,4H2,1-2H3;1H4.
What are the key properties of 2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine?
2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine has a molecular weight of 726.16 g/mol, XLogP of 9.13, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7H-pyrrolo[2,3-d]pyrimidine;methane;2-phenyl-N-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;propan-2-amine is sourced from PubChem (CID 165009077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).